[[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] perchlorate

C33H24ClF3O6S2 — CID 139989873

IUPAC[[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] perchlorate
SMILESCOc1ccc(S(O[Cl+3]([O-])([O-])[O-])(c2ccc(Sc3ccccc3C(=O)c3ccccc3)cc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C33H24ClF3O6S2/c1-42-25-13-19-28(20-14-25)45(43-34(39,40)41,27-17-11-24(12-18-27)33(35,36)37)29-21-15-26(16-22-29)44-31-10-6-5-9-30(31)32(38)23-7-3-2-4-8-23/h2-22H,1H3
InChIKeyKWEPSNIEIACJPL-UHFFFAOYSA-N
MW673.13 g/mol
LogP6.21
Rot. Bonds10

About [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] perchlorate

[[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] perchlorate (PubChem CID 139989873) has the molecular formula C33H24ClF3O6S2 and a molecular weight of 673.13 g/mol. Its IUPAC name is [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] perchlorate.

Molecular Properties

Compound Name[[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] perchlorate
PubChem CID139989873
Molecular FormulaC33H24ClF3O6S2
Molecular Weight673.13 g/mol
Exact Mass672.07
IUPAC Name[[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] perchlorate
SMILESCOc1ccc(S(O[Cl+3]([O-])([O-])[O-])(c2ccc(Sc3ccccc3C(=O)c3ccccc3)cc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C33H24ClF3O6S2/c1-42-25-13-19-28(20-14-25)45(43-34(39,40)41,27-17-11-24(12-18-27)33(35,36)37)29-21-15-26(16-22-29)44-31-10-6-5-9-30(31)32(38)23-7-3-2-4-8-23/h2-22H,1H3
InChIKeyKWEPSNIEIACJPL-UHFFFAOYSA-N
XLogP6.21
TPSA104.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.13
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] perchlorate with MolForge

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Related Compounds

[4-(2-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanium
CID 58537838
[4-[4-[4-[4-(4-Fluorobenzoyl)phenoxy]phenyl]sulfanylphenoxy]phenyl]-(4-fluorophenyl)methanone
CID 58958784
1-[4-[2-Fluoro-4-(4-octylcyclohexyl)phenyl]phenyl]sulfanyl-5-(4-methoxyphenyl)sulfanylanthracene-9,10-dione
CID 58969639
[4-(4-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium
CID 59797403
Bis(4-fluorophenyl)-[4-[4-(4-methoxybenzoyl)phenyl]sulfanylphenyl]sulfanium
CID 87292456
Bis(4-methoxyphenyl)-(4-methylbenzoyl)sulfanium;4-(trifluoromethyl)benzenesulfonate
CID 88041062
Bis(4-methoxyphenyl)-(4-methylbenzoyl)sulfanium;2-(trifluoromethyl)benzenesulfonate
CID 88041244
[4-[2-Fluoro-4-(4-methoxybenzoyl)phenyl]sulfanylphenyl]-bis(4-hydroxyphenyl)sulfanium
CID 88356105
[4-(4-Benzoyl-2-fluorophenyl)sulfanylphenyl]-bis[4-(2-hydroxyethoxy)phenyl]sulfanium
CID 88356111
[4-(4-Benzoyl-2-fluorophenyl)sulfanylphenyl]-bis[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]sulfanium
CID 88356895
[4-(4-Benzoyl-2-fluorophenyl)sulfanylphenyl]-[4-(2-hydroxyethoxy)phenyl]-[4-(2-hydroxyethylsulfanyl)phenyl]sulfanium
CID 88357023
[[4-(2-Benzoyl-3-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-lambda4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 139989814

Frequently Asked Questions

What is the IUPAC name of [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] perchlorate?
The IUPAC name of [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] perchlorate (CID 139989873) is [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] perchlorate.
What is the SMILES notation for [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] perchlorate?
The canonical SMILES for [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] perchlorate is COc1ccc(S(O[Cl+3]([O-])([O-])[O-])(c2ccc(Sc3ccccc3C(=O)c3ccccc3)cc2)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] perchlorate?
The InChIKey is KWEPSNIEIACJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24ClF3O6S2/c1-42-25-13-19-28(20-14-25)45(43-34(39,40)41,27-17-11-24(12-18-27)33(35,36)37)29-21-15-26(16-22-29)44-31-10-6-5-9-30(31)32(38)23-7-3-2-4-8-23/h2-22H,1H3.
What are the key properties of [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] perchlorate?
[[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] perchlorate has a molecular weight of 673.13 g/mol, XLogP of 6.21, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] perchlorate is sourced from PubChem (CID 139989873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).